N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide

C14H15IN2O — CID 10089466

IUPACN-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide
SMILESC[n+]1ccc(C(=O)NCc2ccccc2)cc1.[I-]
InChIInChI=1S/C14H14N2O.HI/c1-16-9-7-13(8-10-16)14(17)15-11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H
InChIKeyILSOAHPXYZRFBA-UHFFFAOYSA-N
MW354.19 g/mol
LogP-1.55
Rot. Bonds3

About N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide

N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide (PubChem CID 10089466) has the molecular formula C14H15IN2O and a molecular weight of 354.19 g/mol. Its IUPAC name is N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide.

Molecular Properties

Compound NameN-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide
PubChem CID10089466
Molecular FormulaC14H15IN2O
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC NameN-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide
SMILESC[n+]1ccc(C(=O)NCc2ccccc2)cc1.[I-]
InChIInChI=1S/C14H14N2O.HI/c1-16-9-7-13(8-10-16)14(17)15-11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H
InChIKeyILSOAHPXYZRFBA-UHFFFAOYSA-N
XLogP-1.55
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide?
The IUPAC name of N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide (CID 10089466) is N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide.
What is the SMILES notation for N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide?
The canonical SMILES for N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide is C[n+]1ccc(C(=O)NCc2ccccc2)cc1.[I-].
What is the InChIKey of N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide?
The InChIKey is ILSOAHPXYZRFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.HI/c1-16-9-7-13(8-10-16)14(17)15-11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H.
What are the key properties of N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide?
N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide has a molecular weight of 354.19 g/mol, XLogP of -1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-methylpyridin-1-ium-4-carboxamide iodide is sourced from PubChem (CID 10089466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).